4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid

C13H18N2O4 — CID 80538491

IUPAC4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(=O)c1cc(C(=O)NCCC(C)C(=O)O)n(C)c1
InChIInChI=1S/C13H18N2O4/c1-8(13(18)19)4-5-14-12(17)11-6-10(9(2)16)7-15(11)3/h6-8H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyUFICRZIGORROMC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.07
Rot. Bonds6

About 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid

4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80538491) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80538491
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(=O)c1cc(C(=O)NCCC(C)C(=O)O)n(C)c1
InChIInChI=1S/C13H18N2O4/c1-8(13(18)19)4-5-14-12(17)11-6-10(9(2)16)7-15(11)3/h6-8H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyUFICRZIGORROMC-UHFFFAOYSA-N
XLogP1.07
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 114006451
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
2-[[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 65218762
4-acetyl-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
CID 119430794
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 93252336
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243298
(2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153771
4-acetyl-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65109852
4-acetyl-1-methyl-N-[2-(methylamino)propyl]pyrrole-2-carboxamide;hydrochloride
CID 120832160
(2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 30064792
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47437604
methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid (CID 80538491) is 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid is CC(=O)c1cc(C(=O)NCCC(C)C(=O)O)n(C)c1.
What is the InChIKey of 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is UFICRZIGORROMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(13(18)19)4-5-14-12(17)11-6-10(9(2)16)7-15(11)3/h6-8H,4-5H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).